automatically enable intel neighbor list request property for intel pair styles

src/INTEL/pair_airebo_intel.cpp

@@ -26,7 +26,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "suffix.h"
 
@@ -181,7 +180,6 @@ PairAIREBOIntel::~PairAIREBOIntel()
 void PairAIREBOIntel::init_style()
 {
   PairAIREBO::init_style();
-  neighbor->find_request(this)->intel = 1;
 
   if (utils::strmatch(force->pair_style,"^hybrid"))
     error->all(FLERR, "Cannot yet use airebo/intel with hybrid.");

src/INTEL/pair_buck_coul_cut_intel.cpp

@@ -409,12 +409,8 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
 void PairBuckCoulCutIntel::init_style()
 {
   PairBuckCoulCut::init_style();
-  auto request = neighbor->find_request(this);
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_buck_coul_long_intel.cpp

@@ -485,13 +485,8 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
 void PairBuckCoulLongIntel::init_style()
 {
   PairBuckCoulLong::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_buck_intel.cpp

@@ -376,12 +376,8 @@ void PairBuckIntel::init_style()
   PairBuck::init_style();
 
   // augment neighbor list request
-  auto request = neighbor->find_request(this);
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_dpd_intel.cpp

@@ -484,13 +484,8 @@ void PairDPDIntel::settings(int narg, char **arg) {
 void PairDPDIntel::init_style()
 {
   PairDPD::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_eam_intel.cpp

@@ -666,13 +666,8 @@ void PairEAMIntel::eval(const int offload, const int vflag,
 void PairEAMIntel::init_style()
 {
   PairEAM::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_gayberne_intel.cpp

@@ -889,13 +889,8 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
 void PairGayBerneIntel::init_style()
 {
   PairGayBerne::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp

@@ -456,13 +456,8 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
 void PairLJCharmmCoulCharmmIntel::init_style()
 {
   PairLJCharmmCoulCharmm::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_lj_charmm_coul_long_intel.cpp

@@ -521,13 +521,8 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
 void PairLJCharmmCoulLongIntel::init_style()
 {
   PairLJCharmmCoulLong::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_lj_cut_coul_long_intel.cpp

@@ -486,13 +486,8 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
 void PairLJCutCoulLongIntel::init_style()
 {
   PairLJCutCoulLong::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_lj_cut_intel.cpp

@@ -392,13 +392,8 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
 void PairLJCutIntel::init_style()
 {
   PairLJCut::init_style();
-  auto request = neighbor->find_request(this);
-
-  if (force->newton_pair == 0) {
-    request->half = 0;
-    request->full = 1;
-  }
-  request->intel = 1;
+  if (force->newton_pair == 0)
+    neighbor->find_request(this)->enable_full();
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_lj_long_coul_long_intel.cpp

@@ -46,7 +46,6 @@ PairLJLongCoulLongIntel::~PairLJLongCoulLongIntel()
 void PairLJLongCoulLongIntel::init_style()
 {
   PairLJLongCoulLong::init_style();
-  neighbor->find_request(this)->intel = 1;
 
   auto fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/INTEL/pair_sw_intel.cpp

@@ -25,7 +25,6 @@
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 #include "suffix.h"
 
@@ -1109,7 +1108,6 @@ void PairSWIntel::allocate()
 void PairSWIntel::init_style()
 {
   PairSW::init_style();
-  neighbor->find_request(this)->intel = 1;
 
   map[0] = map[1];
 

src/INTEL/pair_tersoff_intel.cpp

@@ -23,7 +23,6 @@
 #include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
-#include "neigh_request.h"
 #include "neighbor.h"
 
 using namespace LAMMPS_NS;
@@ -407,10 +406,7 @@ void PairTersoffIntel::init_style()
 
   // need a full neighbor list
 
-  int irequest = neighbor->request(this);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->intel = 1;
+  neighbor->add_request(this, NeighConst::REQ_FULL);
 
   fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
   if (!fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");

src/neigh_request.cpp

@@ -306,3 +306,9 @@ void NeighRequest::set_skip(int *_iskip, int **_ijskip)
   iskip = _iskip;
   ijskip = _ijskip;
 }
+
+void NeighRequest::enable_full()
+{
+  half = 0;
+  full = 1;
+}

src/neigh_request.h

@@ -127,6 +127,7 @@ class NeighRequest : protected Pointers {
   void set_kokkos_device(int);
   void set_kokkos_host(int);
   void set_skip(int *, int **);
+  void enable_full();
 
   int get_size() const { return size; }
   void *get_requestor() const { return requestor; }

src/neighbor.cpp

@@ -45,6 +45,7 @@
 #include "style_npair.h"  // IWYU pragma: keep
 #include "style_nstencil.h"  // IWYU pragma: keep
 #include "style_ntopo.h"  // IWYU pragma: keep
+#include "suffix.h"
 #include "tokenizer.h"
 #include "update.h"
 
@@ -2075,6 +2076,11 @@ NeighRequest *Neighbor::add_request(Pair *requestor, int flags)
   int irequest = request(requestor, requestor->instance_me);
   auto req = requests[irequest];
   req->apply_flags(flags);
+  // apply intel flag. omp flag is set globally via set_omp_neighbor()
+  if (requestor->suffix_flag & Suffix::INTEL) {
+    req->intel = 1;
+    req->omp = 0;
+  }
   return req;
 }